N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase ID: 794426
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H26N4O/c24-19(14-2-1-3-14)22-17-10-23(9-15(17)12-4-5-12)18-8-16(13-6-7-13)20-11-21-18/h8,11-15,17H,1-7,9-10H2,(H,22,24)/t15-,17+/m1/s1
• InChIKey: XLCXQPFAHPFZFB-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(6-cyclopropyl-4-pyrimidinyl)-3-pyrrolidinyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.261878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2926092
• LogD (pH = 7.4): 2.5992296
• Log P: 2.6050181
• Molar Refractivity: 93.1793 cm^3
• Polarizability: 35.515697 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.73
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5